============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 7 rings ring int. center anis. iso. TYR 4 0.840 -8.680 -1.453 -4.842 -99.200 -91.000 TYR 8 0.840 -10.839 4.507 -0.460 -99.200 -91.000 TYR 9 0.840 -5.272 3.296 -4.048 -99.200 -91.000 TYR 14 0.840 -0.699 2.334 -3.776 -99.200 -91.000 TYR 16 0.840 -1.669 1.697 6.194 -99.200 -91.000 TYR 21 0.840 5.188 -2.220 4.278 -99.200 -91.000 TYR 22 0.840 8.094 3.314 12.607 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2rmwA5 GLY 142 HA2 -0.06 -0.00 0.15 -0.51 4.01 3.59 2rmwA5 GLY 142 HA3 -0.07 -0.10 0.20 -0.51 4.01 3.53 2rmwA5 ASN 143 H -0.14 0.12 -0.01 -0.55 8.53 7.96 2rmwA5 ASN 143 HA -0.19 0.26 0.94 -0.75 4.76 5.02 2rmwA5 ASN 143 HB2 0.08 -0.05 0.09 -0.04 2.88 2.96 2rmwA5 ASN 143 HB3 -0.14 0.05 -0.04 -0.04 2.79 2.62 2rmwA5 ASN 143 HD21 -1.03 -0.05 0.09 -0.04 7.03 6.00 2rmwA5 ASN 143 HD22 -1.08 -0.02 0.08 -0.04 7.74 6.69 2rmwA5 ASP 144 H -0.15 0.27 -0.11 -0.55 8.40 7.87 2rmwA5 ASP 144 HA 0.11 0.14 0.72 -0.75 4.63 4.84 2rmwA5 ASP 144 HB2 -0.01 -0.01 0.04 -0.04 2.71 2.69 2rmwA5 ASP 144 HB3 -0.07 -0.00 0.11 -0.04 2.70 2.69 2rmwA5 TYR 145 H 0.16 0.49 0.19 -0.55 8.29 8.57 2rmwA5 TYR 145 HA 0.04 0.25 0.75 -0.75 4.56 4.84 2rmwA5 TYR 145 HB2 0.09 -0.03 -0.32 -0.04 3.06 2.76 2rmwA5 TYR 145 HB3 0.08 -0.28 -0.11 -0.04 2.98 2.63 2rmwA5 TYR 145 HD2 0.01 0.06 -0.07 -0.04 7.15 7.11 2rmwA5 TYR 145 HE2 -0.07 0.02 -0.03 -0.04 6.85 6.73 2rmwA5 GLU 146 H 0.28 0.05 0.01 -0.55 8.60 8.40 2rmwA5 GLU 146 HA 0.08 0.16 0.23 -0.75 4.29 4.00 2rmwA5 GLU 146 HB2 0.13 0.02 0.10 -0.04 2.09 2.29 2rmwA5 GLU 146 HB3 0.10 -0.16 0.17 -0.04 1.99 2.05 2rmwA5 GLU 146 HG2 0.06 0.01 -0.01 -0.04 2.34 2.35 2rmwA5 GLU 146 HG3 0.05 0.05 -0.15 -0.04 2.34 2.26 2rmwA5 ASP 147 H 0.09 -0.03 0.07 -0.55 8.40 7.99 2rmwA5 ASP 147 HA 0.04 0.21 0.59 -0.75 4.63 4.71 2rmwA5 ASP 147 HB2 0.06 0.04 0.10 -0.04 2.71 2.87 2rmwA5 ASP 147 HB3 0.07 -0.13 0.10 -0.04 2.70 2.70 2rmwA5 ARG 148 H 0.07 -0.07 -0.25 -0.55 8.46 7.65 2rmwA5 ARG 148 HA -0.12 0.20 0.41 -0.75 4.34 4.08 2rmwA5 ARG 148 HB2 -0.10 0.24 -0.01 -0.04 1.90 1.99 2rmwA5 ARG 148 HB3 -0.05 -0.18 -0.08 -0.04 1.80 1.45 2rmwA5 ARG 148 HG2 -0.86 -0.03 -0.22 -0.04 1.67 0.52 2rmwA5 ARG 148 HG3 -0.52 0.07 -0.03 -0.04 1.67 1.15 2rmwA5 ARG 148 HD2 -0.13 0.07 -0.03 -0.04 3.22 3.09 2rmwA5 ARG 148 HD3 -0.04 -0.05 -0.06 -0.04 3.22 3.03 2rmwA5 TYR 149 H 0.03 0.09 0.09 -0.55 8.29 7.95 2rmwA5 TYR 149 HA 0.19 0.41 0.80 -0.75 4.56 5.20 2rmwA5 TYR 149 HB2 0.05 -0.06 0.05 -0.04 3.06 3.05 2rmwA5 TYR 149 HB3 -0.35 -0.07 0.23 -0.04 2.98 2.75 2rmwA5 TYR 149 HD2 0.02 0.18 0.12 -0.04 7.15 7.44 2rmwA5 TYR 149 HE2 -0.01 0.01 -0.05 -0.04 6.85 6.77 2rmwA5 TYR 150 H -0.32 0.31 0.12 -0.55 8.29 7.84 2rmwA5 TYR 150 HA -0.49 0.07 0.35 -0.75 4.56 3.74 2rmwA5 TYR 150 HB2 0.04 0.06 0.22 -0.04 3.06 3.34 2rmwA5 TYR 150 HB3 -0.75 0.08 0.12 -0.04 2.98 2.38 2rmwA5 TYR 150 HD2 -0.05 -0.04 -0.09 -0.04 7.15 6.94 2rmwA5 TYR 150 HE2 -0.17 0.02 -0.02 -0.04 6.85 6.65 2rmwA5 ARG 151 H 0.21 0.21 -1.09 -0.55 8.46 7.24 2rmwA5 ARG 151 HA -0.00 0.17 0.68 -0.75 4.34 4.44 2rmwA5 ARG 151 HB2 -0.26 0.05 0.10 -0.04 1.90 1.75 2rmwA5 ARG 151 HB3 0.03 -0.05 -0.02 -0.04 1.80 1.72 2rmwA5 ARG 151 HG2 0.16 -0.07 -0.12 -0.04 1.67 1.60 2rmwA5 ARG 151 HG3 0.14 0.10 -0.07 -0.04 1.67 1.80 2rmwA5 ARG 151 HD2 0.43 -0.05 -0.14 -0.04 3.22 3.41 2rmwA5 ARG 151 HD3 0.38 0.03 -0.05 -0.04 3.22 3.54 2rmwA5 GLU 152 H 0.07 0.19 -0.05 -0.55 8.60 8.27 2rmwA5 GLU 152 HA 0.12 0.18 0.66 -0.75 4.29 4.50 2rmwA5 GLU 152 HB2 0.07 0.11 0.13 -0.04 2.09 2.37 2rmwA5 GLU 152 HB3 0.08 -0.20 0.18 -0.04 1.99 2.02 2rmwA5 GLU 152 HG2 0.04 0.14 -0.29 -0.04 2.34 2.19 2rmwA5 GLU 152 HG3 0.07 0.02 0.01 -0.04 2.34 2.40 2rmwA5 ASN 153 H 0.01 -0.05 -0.38 -0.55 8.53 7.56 2rmwA5 ASN 153 HA 0.03 0.18 0.75 -0.75 4.76 4.97 2rmwA5 ASN 153 HB2 -0.03 -0.05 0.08 -0.04 2.88 2.84 2rmwA5 ASN 153 HB3 -0.13 -0.08 0.22 -0.04 2.79 2.76 2rmwA5 ASN 153 HD21 -0.18 0.02 0.07 -0.04 7.03 6.90 2rmwA5 ASN 153 HD22 -0.09 0.01 0.01 -0.04 7.74 7.63 2rmwA5 MET 154 H -0.22 0.29 0.12 -0.55 8.47 8.12 2rmwA5 MET 154 HA -0.25 0.02 0.19 -0.75 4.52 3.72 2rmwA5 MET 154 HB2 -0.10 0.06 0.11 -0.04 2.15 2.19 2rmwA5 MET 154 HB3 0.16 0.24 0.16 -0.04 2.03 2.54 2rmwA5 MET 154 HG2 -0.43 0.02 -0.06 -0.04 2.63 2.11 2rmwA5 MET 154 HG3 -0.29 -0.06 -0.03 -0.04 2.56 2.14 2rmwA5 MET 154 HE3 -0.35 0.02 -0.25 -0.04 2.10 1.48 2rmwA5 TYR 155 H -0.29 -0.07 0.12 -0.55 8.29 7.50 2rmwA5 TYR 155 HA -0.21 0.18 0.37 -0.75 4.56 4.14 2rmwA5 TYR 155 HB2 -0.26 -0.12 -0.17 -0.04 3.06 2.46 2rmwA5 TYR 155 HB3 -0.28 0.02 -0.08 -0.04 2.98 2.61 2rmwA5 TYR 155 HD2 -0.35 0.06 -0.01 -0.04 7.15 6.80 2rmwA5 TYR 155 HE2 -0.27 -0.03 0.06 -0.04 6.85 6.57 2rmwA5 ALA 156 H -0.17 0.01 0.17 -0.55 8.40 7.87 2rmwA5 ALA 156 HA 0.00 0.24 0.71 -0.75 4.34 4.54 2rmwA5 ALA 156 HB3 0.04 0.01 0.07 -0.04 1.41 1.49 2rmwA5 TYR 157 H -0.39 -0.09 0.03 -0.55 8.29 7.29 2rmwA5 TYR 157 HA 0.02 0.33 1.05 -0.75 4.56 5.21 2rmwA5 TYR 157 HB2 0.05 -0.09 -0.01 -0.04 3.06 2.97 2rmwA5 TYR 157 HB3 0.03 0.12 -0.10 -0.04 2.98 3.00 2rmwA5 TYR 157 HD2 0.09 -0.04 0.01 -0.04 7.15 7.17 2rmwA5 TYR 157 HE2 0.07 0.05 0.01 -0.04 6.85 6.94 2rmwA5 PRO 158 HA 0.37 0.16 0.68 -0.51 4.44 5.14 2rmwA5 PRO 158 HB2 0.06 0.10 -0.02 -0.04 2.28 2.38 2rmwA5 PRO 158 HB3 -0.24 0.07 0.08 -0.04 2.02 1.89 2rmwA5 PRO 158 HG2 -0.01 0.09 -0.03 -0.04 2.03 2.04 2rmwA5 PRO 158 HG3 -0.07 0.08 -0.10 -0.04 2.03 1.90 2rmwA5 PRO 158 HD2 0.05 0.12 0.17 -0.04 3.68 3.98 2rmwA5 PRO 158 HD3 0.02 0.27 -0.14 -0.04 3.65 3.76 2rmwA5 ASN 159 H 0.17 0.11 -0.04 -0.55 8.53 8.22 2rmwA5 ASN 159 HA 0.03 0.19 0.24 -0.75 4.76 4.47 2rmwA5 ASN 159 HB2 -0.02 -0.04 0.08 -0.04 2.88 2.86 2rmwA5 ASN 159 HB3 -0.21 0.06 0.12 -0.04 2.79 2.72 2rmwA5 ASN 159 HD21 -0.01 -0.04 0.09 -0.04 7.03 7.03 2rmwA5 ASN 159 HD22 -0.09 0.05 0.01 -0.04 7.74 7.67 2rmwA5 GLN 160 H 0.25 -0.04 -0.99 -0.55 8.47 7.15 2rmwA5 GLN 160 HA 0.05 0.29 0.94 -0.75 4.36 4.89 2rmwA5 GLN 160 HB2 0.09 -0.09 0.12 -0.04 2.15 2.23 2rmwA5 GLN 160 HB3 -0.08 0.09 0.03 -0.04 2.02 2.02 2rmwA5 GLN 160 HG2 -0.15 -0.17 -0.21 -0.04 2.40 1.83 2rmwA5 GLN 160 HG3 -0.80 0.05 -0.04 -0.04 2.39 1.57 2rmwA5 GLN 160 HE21 -0.16 0.03 -0.05 -0.04 6.97 6.76 2rmwA5 GLN 160 HE22 -0.44 -0.02 -0.05 -0.04 7.69 7.14 2rmwA5 VAL 161 H 0.01 0.15 0.06 -0.55 8.24 7.91 2rmwA5 VAL 161 HA -0.19 0.12 0.30 -0.75 4.13 3.61 2rmwA5 VAL 161 HB -1.63 0.00 0.10 -0.04 2.12 0.55 2rmwA5 VAL 161 HG13 -0.43 0.01 0.01 -0.04 0.97 0.52 2rmwA5 VAL 161 HG23 -0.10 0.01 0.08 -0.04 0.95 0.90 2rmwA5 TYR 162 H 0.10 0.04 -0.33 -0.55 8.29 7.56 2rmwA5 TYR 162 HA 0.04 0.13 0.41 -0.75 4.56 4.38 2rmwA5 TYR 162 HB2 0.07 0.13 0.11 -0.04 3.06 3.32 2rmwA5 TYR 162 HB3 0.04 0.00 0.12 -0.04 2.98 3.10 2rmwA5 TYR 162 HD2 0.05 -0.04 0.04 -0.04 7.15 7.16 2rmwA5 TYR 162 HE2 0.03 0.06 0.07 -0.04 6.85 6.97 2rmwA5 TYR 163 H 0.15 0.02 -0.66 -0.55 8.29 7.25 2rmwA5 TYR 163 HA 0.05 0.17 0.82 -0.75 4.56 4.85 2rmwA5 TYR 163 HB2 0.08 0.00 -0.21 -0.04 3.06 2.89 2rmwA5 TYR 163 HB3 0.06 -0.06 -0.22 -0.04 2.98 2.72 2rmwA5 TYR 163 HD2 0.02 0.09 -0.06 -0.04 7.15 7.16 2rmwA5 TYR 163 HE2 0.01 -0.03 -0.02 -0.04 6.85 6.77 2rmwA5 ARG 164 H 0.12 0.25 -0.06 -0.55 8.46 8.21 2rmwA5 ARG 164 HA -0.12 0.03 0.42 -0.75 4.34 3.91 2rmwA5 ARG 164 HB2 0.10 -0.01 0.17 -0.04 1.90 2.12 2rmwA5 ARG 164 HB3 0.01 0.08 0.17 -0.04 1.80 2.02 2rmwA5 ARG 164 HG2 0.01 -0.07 0.01 -0.04 1.67 1.58 2rmwA5 ARG 164 HG3 -0.02 -0.02 -0.13 -0.04 1.67 1.46 2rmwA5 ARG 164 HD2 0.00 -0.06 0.01 -0.04 3.22 3.14 2rmwA5 ARG 164 HD3 -0.03 0.04 0.08 -0.04 3.22 3.27 2rmwA5 PRO 165 HA -0.05 0.13 0.65 -0.51 4.44 4.67 2rmwA5 PRO 165 HB2 -0.04 -0.13 0.21 -0.04 2.28 2.27 2rmwA5 PRO 165 HB3 -0.04 -0.01 0.06 -0.04 2.02 1.99 2rmwA5 PRO 165 HG2 -0.08 0.19 0.02 -0.04 2.03 2.13 2rmwA5 PRO 165 HG3 -0.05 -0.05 0.03 -0.04 2.03 1.92 2rmwA5 PRO 165 HD2 -0.05 0.18 -0.17 -0.04 3.68 3.60 2rmwA5 PRO 165 HD3 -0.03 0.13 0.18 -0.04 3.65 3.90 2rmwA5 VAL 166 H -0.04 0.05 0.10 -0.55 8.24 7.80 2rmwA5 VAL 166 HA -0.02 0.08 0.57 -0.75 4.13 4.01 2rmwA5 VAL 166 HB -0.02 0.00 0.10 -0.04 2.12 2.16 2rmwA5 VAL 166 HG13 -0.03 -0.01 0.08 -0.04 0.97 0.97 2rmwA5 VAL 166 HG23 -0.01 -0.01 -0.08 -0.04 0.95 0.81 2rmwA5 CYS 167 H 0.00 0.14 0.05 -0.55 8.50 8.15 2rmwA5 CYS 167 HA -0.02 0.32 0.37 -0.75 4.58 4.49 2rmwA5 CYS 167 HB2 0.16 -0.05 0.07 -0.04 2.97 3.11 2rmwA5 CYS 167 HB3 0.10 0.12 0.01 -0.04 2.97 3.17